vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 13:59:17 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36 5 0.858 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.339 0.661 0.520- 76 1.61 43 1.62 78 1.70 74 1.72 80 1.99 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.36 17 0.101 0.543 0.823- 48 1.61 16 2.36 36 2.37 20 2.42 18 0.851 0.464 0.561- 2 2.36 20 2.38 5 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.42 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.542 0.435- 43 1.64 27 2.36 6 2.37 38 2.41 27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.197- 25 2.34 7 2.36 27 2.37 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.37 37 0.599 0.540 0.824- 56 1.66 36 2.36 16 2.36 40 2.38 38 0.351 0.464 0.562- 23 2.38 20 2.38 40 2.38 26 2.41 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 35 2.37 37 2.38 38 2.38 18 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.660 0.744- 75 1.59 77 1.59 56 1.64 74 1.71 43 0.360 0.597 0.515- 11 1.62 26 1.64 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.046- 62 1.01 36 1.68 48 0.123 0.603 0.777- 63 0.98 17 1.61 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.00 21 1.69 51 0.862 0.592 0.534- 66 0.99 5 1.65 52 0.614 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.596 0.596 0.744- 42 1.64 37 1.66 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.00 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.075 0.625 0.710- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.00 66 0.948 0.621 0.527- 51 0.99 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.00 73 0.439 0.751 0.652- 79 0.96 74 0.450 0.686 0.644- 42 1.71 11 1.72 75 0.795 0.679 0.720- 42 1.59 76 0.291 0.677 0.381- 11 1.61 77 0.547 0.680 0.878- 42 1.59 78 0.132 0.667 0.575- 11 1.70 79 0.435 0.789 0.661- 73 0.96 80 0.572 0.692 0.488- 11 1.99 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849087080 0.307651570 0.062706780 0.849638820 0.385226120 0.444525260 0.099004470 0.307379330 0.192665760 0.098957920 0.383476810 0.317517620 0.857977060 0.541969230 0.437774750 0.103398880 0.537677970 0.306471980 0.847697570 0.458913840 0.066149400 0.845453470 0.229735630 0.442173340 0.099382760 0.458616560 0.192320870 0.095250120 0.228989830 0.313791810 0.338594730 0.660537200 0.520133400 0.849575320 0.307976140 0.564848590 0.849399590 0.384360620 0.939272260 0.099286130 0.308972630 0.694359320 0.100046400 0.387330500 0.812907160 0.850553410 0.537121470 0.949779160 0.100837350 0.542611070 0.823189740 0.850867220 0.464234550 0.560752070 0.845482570 0.228991540 0.942621450 0.100157350 0.465673470 0.691284610 0.095601820 0.230077150 0.814881720 0.349107830 0.307636730 0.062803390 0.349680910 0.384954850 0.443588730 0.599164980 0.307822290 0.192657610 0.600256840 0.383784570 0.318030010 0.353936190 0.541871980 0.434772530 0.606745800 0.539957930 0.310331130 0.352743260 0.458894020 0.067903800 0.345240750 0.229473010 0.442003350 0.601730210 0.460097130 0.197122810 0.595402230 0.229368390 0.313908150 0.348806860 0.307746960 0.564673970 0.350471990 0.384484610 0.939870980 0.599139520 0.308390180 0.693554060 0.599902390 0.386467470 0.812097570 0.350853330 0.536892060 0.951667200 0.599448900 0.539759510 0.823558410 0.350824190 0.463976160 0.561753860 0.345570090 0.228984820 0.942746150 0.601191910 0.464709840 0.691742850 0.595467570 0.229712300 0.814707500 0.600104100 0.660257510 0.744404180 0.359815980 0.596996810 0.514914830 0.112303160 0.589589150 0.210068200 0.334479820 0.178013020 0.540634510 0.084151790 0.177243270 0.215965950 0.363726480 0.589124330 0.046439660 0.123394390 0.602570370 0.776924410 0.334341660 0.177414580 0.041061210 0.084518380 0.179387930 0.714115050 0.862118150 0.592397950 0.534050020 0.614263560 0.591101650 0.211987320 0.834247660 0.178363920 0.541022410 0.584572770 0.177677770 0.215910110 0.861775690 0.589775810 0.043742350 0.596073940 0.595689180 0.744014500 0.834439860 0.177426030 0.040933520 0.584347940 0.178840020 0.714488850 0.012705180 0.593784340 0.149962540 0.933403650 0.175158070 0.601230660 0.183139660 0.173761990 0.155845910 0.263297640 0.593746060 0.105897280 0.075220930 0.624533210 0.710164710 0.933389850 0.173907880 0.101099420 0.184004780 0.175721350 0.654318290 0.947761260 0.621389740 0.526551840 0.514488160 0.594491220 0.151423760 0.433499520 0.174682510 0.600876500 0.683497030 0.174129940 0.155745620 0.763399380 0.594010350 0.104556700 0.433345880 0.173997260 0.101199180 0.683658820 0.175435420 0.654448010 0.439208130 0.750902990 0.652152800 0.449748810 0.685785110 0.644301920 0.795053520 0.678981710 0.720083050 0.290912960 0.677193250 0.381193420 0.547004140 0.680404340 0.878345080 0.131861470 0.667190180 0.574984890 0.434713450 0.788559720 0.661270870 0.572117420 0.692290340 0.488300670 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84908708 0.30765157 0.06270678 0.84963882 0.38522612 0.44452526 0.09900447 0.30737933 0.19266576 0.09895792 0.38347681 0.31751762 0.85797706 0.54196923 0.43777475 0.10339888 0.53767797 0.30647198 0.84769757 0.45891384 0.06614940 0.84545347 0.22973563 0.44217334 0.09938276 0.45861656 0.19232087 0.09525012 0.22898983 0.31379181 0.33859473 0.66053720 0.52013340 0.84957532 0.30797614 0.56484859 0.84939959 0.38436062 0.93927226 0.09928613 0.30897263 0.69435932 0.10004640 0.38733050 0.81290716 0.85055341 0.53712147 0.94977916 0.10083735 0.54261107 0.82318974 0.85086722 0.46423455 0.56075207 0.84548257 0.22899154 0.94262145 0.10015735 0.46567347 0.69128461 0.09560182 0.23007715 0.81488172 0.34910783 0.30763673 0.06280339 0.34968091 0.38495485 0.44358873 0.59916498 0.30782229 0.19265761 0.60025684 0.38378457 0.31803001 0.35393619 0.54187198 0.43477253 0.60674580 0.53995793 0.31033113 0.35274326 0.45889402 0.06790380 0.34524075 0.22947301 0.44200335 0.60173021 0.46009713 0.19712281 0.59540223 0.22936839 0.31390815 0.34880686 0.30774696 0.56467397 0.35047199 0.38448461 0.93987098 0.59913952 0.30839018 0.69355406 0.59990239 0.38646747 0.81209757 0.35085333 0.53689206 0.95166720 0.59944890 0.53975951 0.82355841 0.35082419 0.46397616 0.56175386 0.34557009 0.22898482 0.94274615 0.60119191 0.46470984 0.69174285 0.59546757 0.22971230 0.81470750 0.60010410 0.66025751 0.74440418 0.35981598 0.59699681 0.51491483 0.11230316 0.58958915 0.21006820 0.33447982 0.17801302 0.54063451 0.08415179 0.17724327 0.21596595 0.36372648 0.58912433 0.04643966 0.12339439 0.60257037 0.77692441 0.33434166 0.17741458 0.04106121 0.08451838 0.17938793 0.71411505 0.86211815 0.59239795 0.53405002 0.61426356 0.59110165 0.21198732 0.83424766 0.17836392 0.54102241 0.58457277 0.17767777 0.21591011 0.86177569 0.58977581 0.04374235 0.59607394 0.59568918 0.74401450 0.83443986 0.17742603 0.04093352 0.58434794 0.17884002 0.71448885 0.01270518 0.59378434 0.14996254 0.93340365 0.17515807 0.60123066 0.18313966 0.17376199 0.15584591 0.26329764 0.59374606 0.10589728 0.07522093 0.62453321 0.71016471 0.93338985 0.17390788 0.10109942 0.18400478 0.17572135 0.65431829 0.94776126 0.62138974 0.52655184 0.51448816 0.59449122 0.15142376 0.43349952 0.17468251 0.60087650 0.68349703 0.17412994 0.15574562 0.76339938 0.59401035 0.10455670 0.43334588 0.17399726 0.10119918 0.68365882 0.17543542 0.65444801 0.43920813 0.75090299 0.65215280 0.44974881 0.68578511 0.64430192 0.79505352 0.67898171 0.72008305 0.29091296 0.67719325 0.38119342 0.54700414 0.68040434 0.87834508 0.13186147 0.66719018 0.57498489 0.43471345 0.78855972 0.66127087 0.57211742 0.69229034 0.48830067 position of ions in cartesian coordinates (Angst): 6.50663920 7.79164519 0.67956968 6.51086724 9.75631376 4.81743582 0.75868115 7.78475039 2.08796893 0.75832444 9.71201039 3.44102100 6.57476401 13.72602111 4.74427879 0.79235596 13.61733980 3.32131653 6.49599125 11.62254369 0.71687825 6.47879449 5.81833051 4.79194745 0.76158003 11.61501472 2.08423127 0.72991119 5.79944223 3.40064343 2.59468528 16.72889723 5.63682089 6.51038063 7.79986532 6.12141103 6.50903400 9.73439393 10.17913769 0.76083954 7.82510262 7.52495248 0.76666557 9.80960971 8.80968625 6.51787584 13.60324577 10.29300370 0.77272670 13.74227648 8.92112124 6.52028059 11.75729706 6.07701598 6.47901748 5.79948554 10.21543374 0.76751579 11.79373944 7.49163105 0.73260631 5.82697992 8.83108507 2.67524821 7.79126935 0.68061667 2.67963978 9.74944352 4.80728640 4.59146116 7.79596888 2.08788061 4.59982819 9.71980478 3.44657391 2.71224842 13.72355814 4.71174295 4.64955374 13.67508253 3.36313914 2.70310688 11.62204173 0.73589114 2.64561439 5.81167935 4.79010522 4.61111877 11.65251193 2.13627114 4.56262683 5.80902972 3.40190424 2.67294185 7.79406106 6.11951863 2.68570191 9.73753413 10.18562618 4.59126606 7.81035138 7.51622567 4.59711200 9.78775244 8.80091251 2.68862415 13.59743569 10.31346488 4.59363687 13.67005730 8.92511661 2.68840085 11.75075302 6.08787264 2.64813816 5.79931535 10.21678514 4.60699373 11.76933435 7.49659712 4.56312754 5.81773965 8.82919700 4.59865773 16.72181375 8.06730164 2.75730584 15.11966061 5.58026589 0.86059035 14.93205273 2.27656370 2.56315231 4.50839335 5.85899675 0.64486358 4.48889850 2.34047915 2.78727239 14.92028061 0.50327867 0.94558355 15.26081770 8.41973183 2.56209357 4.49323714 0.44499101 0.64767280 4.54321459 7.73905047 6.60649760 15.00318896 5.78763892 4.70716309 14.97035861 2.29736170 6.39292324 4.51728031 5.86320052 4.47963959 4.49990274 2.33987400 6.60387329 14.93678012 0.47404722 4.56777421 15.08654331 8.06307858 6.39439609 4.49352712 0.44360720 4.47791670 4.52933811 7.74310143 0.09736106 15.03830095 1.62518304 7.15276551 4.43608831 6.51569298 1.40341753 4.40073091 1.68894265 2.01767615 15.03733146 1.14763636 0.57642551 15.81705298 7.69623961 7.15265976 4.40442575 1.09564070 1.41004703 4.45035405 7.09101743 7.26278931 15.73744083 5.70637919 3.94257422 15.05620354 1.64101866 3.32195017 4.42404418 6.51185486 5.23770609 4.41004969 1.68785578 5.85000579 15.04402493 1.13310814 3.32077281 4.40668941 1.09672183 5.23894590 4.44311253 7.09242324 3.36569582 19.01751931 7.06754945 3.44647011 17.36833085 6.98246743 6.09257463 17.19602658 7.80372723 2.22929510 17.15073169 4.13109220 4.19174743 17.23205640 9.51885400 1.01046763 16.89739194 6.23126075 3.33125264 19.97122118 7.16636435 4.38419300 17.53308361 5.29184132 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2348 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2102364E+04 (-0.1160381E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -37793.33257129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12477592 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01753666 eigenvalues EBANDS = -532.36687149 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.36436355 eV energy without entropy = 2102.34682688 energy(sigma->0) = 2102.35851799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240803E+04 (-0.2152044E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -37793.33257129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12477592 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00684441 eigenvalues EBANDS = -2773.15885506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.43831228 eV energy without entropy = -138.44515668 energy(sigma->0) = -138.44059374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3260224E+03 (-0.3212553E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -37793.33257129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12477592 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03051980 eigenvalues EBANDS = -3099.14387260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.46069403 eV energy without entropy = -464.43017422 energy(sigma->0) = -464.45052076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1292727E+02 (-0.1287692E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -37793.33257129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12477592 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03085625 eigenvalues EBANDS = -3112.07080390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.38796178 eV energy without entropy = -477.35710553 energy(sigma->0) = -477.37767636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4978408E+00 (-0.4975196E+00) number of electron 325.9999824 magnetization augmentation part 12.2464618 magnetization Broyden mixing: rms(total) = 0.42979E+01 rms(broyden)= 0.42946E+01 rms(prec ) = 0.44916E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -37793.33257129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12477592 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03089592 eigenvalues EBANDS = -3112.56860500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.88580255 eV energy without entropy = -477.85490663 energy(sigma->0) = -477.87550391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2964155E+02 (-0.1476664E+02) number of electron 325.9999844 magnetization augmentation part 9.3704193 magnetization Broyden mixing: rms(total) = 0.27198E+01 rms(broyden)= 0.27172E+01 rms(prec ) = 0.27712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8993 0.8993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38201.61979467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62664335 PAW double counting = 19915.37093065 -19246.51351581 entropy T*S EENTRO = 0.04679746 eigenvalues EBANDS = -2694.87133071 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.24425467 eV energy without entropy = -448.29105212 energy(sigma->0) = -448.25985382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.2609054E+01 (-0.2408250E+01) number of electron 325.9999848 magnetization augmentation part 8.9221373 magnetization Broyden mixing: rms(total) = 0.12318E+01 rms(broyden)= 0.12315E+01 rms(prec ) = 0.12586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 1.0856 1.0856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38243.76795400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34801034 PAW double counting = 26866.34758667 -26197.27931113 entropy T*S EENTRO = -0.04034565 eigenvalues EBANDS = -2653.95920189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63520061 eV energy without entropy = -445.59485496 energy(sigma->0) = -445.62175206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4248903E+00 (-0.4080756E+00) number of electron 325.9999846 magnetization augmentation part 9.2449981 magnetization Broyden mixing: rms(total) = 0.54885E+00 rms(broyden)= 0.54852E+00 rms(prec ) = 0.57286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 2.1690 0.9407 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38251.73035413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.28284169 PAW double counting = 30874.97733333 -30205.39739515 entropy T*S EENTRO = -0.06133872 eigenvalues EBANDS = -2647.99741243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.21031035 eV energy without entropy = -445.14897163 energy(sigma->0) = -445.18986411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5445217E+00 (-0.3799491E+00) number of electron 325.9999847 magnetization augmentation part 9.0896538 magnetization Broyden mixing: rms(total) = 0.50819E+00 rms(broyden)= 0.50627E+00 rms(prec ) = 0.56922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 2.1624 0.9268 0.9268 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38301.36992048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88189864 PAW double counting = 34464.06081724 -33794.79215930 entropy T*S EENTRO = 0.00393790 eigenvalues EBANDS = -2603.25542109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75483203 eV energy without entropy = -445.75876993 energy(sigma->0) = -445.75614466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5965678E+00 (-0.4349081E-01) number of electron 325.9999847 magnetization augmentation part 9.1385789 magnetization Broyden mixing: rms(total) = 0.27484E+00 rms(broyden)= 0.27473E+00 rms(prec ) = 0.30576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 2.3602 1.0562 1.0562 0.7465 0.7465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38301.88607774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79254808 PAW double counting = 34435.41995721 -33766.05975109 entropy T*S EENTRO = -0.02237499 eigenvalues EBANDS = -2602.11858073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15826421 eV energy without entropy = -445.13588922 energy(sigma->0) = -445.15080588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) :-0.3434539E+00 (-0.4040421E+00) number of electron 325.9999846 magnetization augmentation part 9.4965812 magnetization Broyden mixing: rms(total) = 0.80325E+00 rms(broyden)= 0.79769E+00 rms(prec ) = 0.90854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 2.4318 1.0685 1.0003 1.0003 0.4378 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38308.87047055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31903682 PAW double counting = 34730.58639280 -34061.02434219 entropy T*S EENTRO = 0.00590281 eigenvalues EBANDS = -2596.23425284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50171809 eV energy without entropy = -445.50762090 energy(sigma->0) = -445.50368569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.4244043E+00 (-0.1387596E+00) number of electron 325.9999847 magnetization augmentation part 9.2044004 magnetization Broyden mixing: rms(total) = 0.93411E-01 rms(broyden)= 0.71060E-01 rms(prec ) = 0.77054E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0131 2.5008 1.3359 0.9584 0.9584 0.4789 0.4296 0.4296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38311.98854139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69015254 PAW double counting = 34881.10064352 -34211.65377434 entropy T*S EENTRO = -0.03394727 eigenvalues EBANDS = -2592.90786192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07731380 eV energy without entropy = -445.04336653 energy(sigma->0) = -445.06599805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.6039420E-01 (-0.5203190E-02) number of electron 325.9999847 magnetization augmentation part 9.2207950 magnetization Broyden mixing: rms(total) = 0.74660E-01 rms(broyden)= 0.74626E-01 rms(prec ) = 0.84294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1032 2.4617 2.1492 0.9413 0.9413 0.7664 0.7664 0.3997 0.3997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.02353626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80878947 PAW double counting = 34908.05438330 -34238.58415125 entropy T*S EENTRO = -0.05416717 eigenvalues EBANDS = -2591.05504114 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13770800 eV energy without entropy = -445.08354083 energy(sigma->0) = -445.11965228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2576 total energy-change (2. order) :-0.4081137E-02 (-0.1986185E-02) number of electron 325.9999847 magnetization augmentation part 9.1824266 magnetization Broyden mixing: rms(total) = 0.65723E-01 rms(broyden)= 0.64655E-01 rms(prec ) = 0.74304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 2.5351 2.5351 0.9636 0.9636 0.8112 0.8112 0.6834 0.4129 0.4129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.42607382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86096105 PAW double counting = 34809.11415657 -34139.59000206 entropy T*S EENTRO = -0.03050908 eigenvalues EBANDS = -2590.78633685 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14178914 eV energy without entropy = -445.11128006 energy(sigma->0) = -445.13161945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.5925881E-03 (-0.5702843E-03) number of electron 325.9999847 magnetization augmentation part 9.1973511 magnetization Broyden mixing: rms(total) = 0.24814E-01 rms(broyden)= 0.24764E-01 rms(prec ) = 0.28619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 2.6013 2.6013 0.9579 0.9579 0.9252 0.7265 0.7265 0.7244 0.4106 0.4106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.59438341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87648401 PAW double counting = 34758.33759766 -34088.78862406 entropy T*S EENTRO = -0.03943126 eigenvalues EBANDS = -2590.64885455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14119655 eV energy without entropy = -445.10176529 energy(sigma->0) = -445.12805280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1892413E-02 (-0.1433753E-03) number of electron 325.9999847 magnetization augmentation part 9.1992536 magnetization Broyden mixing: rms(total) = 0.26904E-01 rms(broyden)= 0.26903E-01 rms(prec ) = 0.30934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1115 2.8515 2.5160 0.9247 0.9247 0.8853 0.8853 0.9533 0.8405 0.4105 0.4105 0.6238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.78922943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89515567 PAW double counting = 34740.55372493 -34071.00347593 entropy T*S EENTRO = -0.03858077 eigenvalues EBANDS = -2590.47669848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14308897 eV energy without entropy = -445.10450819 energy(sigma->0) = -445.13022871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.1334361E-02 (-0.9135702E-04) number of electron 325.9999847 magnetization augmentation part 9.2084674 magnetization Broyden mixing: rms(total) = 0.68234E-02 rms(broyden)= 0.62375E-02 rms(prec ) = 0.89268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1557 2.7426 2.5532 1.6099 0.9996 0.9996 0.9902 0.9902 0.4108 0.4108 0.7486 0.7486 0.6644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38315.01346971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91475206 PAW double counting = 34728.90024757 -34059.34976560 entropy T*S EENTRO = -0.04451573 eigenvalues EBANDS = -2590.26768699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14442333 eV energy without entropy = -445.09990760 energy(sigma->0) = -445.12958475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2525768E-02 (-0.5482587E-04) number of electron 325.9999847 magnetization augmentation part 9.2109835 magnetization Broyden mixing: rms(total) = 0.11284E-01 rms(broyden)= 0.11240E-01 rms(prec ) = 0.13446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 3.5260 2.5078 2.5078 0.9811 0.9811 0.4108 0.4108 0.9582 0.9582 0.8674 0.7579 0.7579 0.6296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.95367049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92060222 PAW double counting = 34726.22010248 -34056.67511522 entropy T*S EENTRO = -0.04555427 eigenvalues EBANDS = -2590.32932886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14694910 eV energy without entropy = -445.10139482 energy(sigma->0) = -445.13176434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2647515E-02 (-0.5899947E-04) number of electron 325.9999847 magnetization augmentation part 9.2140456 magnetization Broyden mixing: rms(total) = 0.19910E-01 rms(broyden)= 0.19887E-01 rms(prec ) = 0.22808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 3.5909 2.5154 2.5154 1.0353 1.0353 1.0566 0.9999 0.9999 0.4108 0.4108 0.7918 0.7918 0.6441 0.7177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.84130606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92826994 PAW double counting = 34721.97487441 -34052.43255456 entropy T*S EENTRO = -0.04705503 eigenvalues EBANDS = -2590.44784037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14959661 eV energy without entropy = -445.10254158 energy(sigma->0) = -445.13391160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.5743080E-03 (-0.2917920E-04) number of electron 325.9999847 magnetization augmentation part 9.2071365 magnetization Broyden mixing: rms(total) = 0.28276E-02 rms(broyden)= 0.21809E-02 rms(prec ) = 0.26844E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 3.9556 2.5562 2.5562 1.2579 1.2579 0.4108 0.4108 1.0224 1.0224 0.9959 0.9121 0.9121 0.7418 0.7418 0.6132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.71206240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93205609 PAW double counting = 34730.95576972 -34061.41515360 entropy T*S EENTRO = -0.04292978 eigenvalues EBANDS = -2590.58386600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15017092 eV energy without entropy = -445.10724114 energy(sigma->0) = -445.13586099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7258768E-03 (-0.1734642E-04) number of electron 325.9999847 magnetization augmentation part 9.2050694 magnetization Broyden mixing: rms(total) = 0.70360E-02 rms(broyden)= 0.69866E-02 rms(prec ) = 0.79255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 4.8702 2.7609 2.5059 1.9524 1.0190 1.0190 0.4108 0.4108 0.9735 0.9735 0.9586 0.9586 0.7715 0.7715 0.8989 0.6153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.57670827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93270609 PAW double counting = 34735.03455878 -34065.49376592 entropy T*S EENTRO = -0.04185329 eigenvalues EBANDS = -2590.72184924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15089679 eV energy without entropy = -445.10904351 energy(sigma->0) = -445.13694570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3110408E-03 (-0.4273956E-05) number of electron 325.9999847 magnetization augmentation part 9.2063555 magnetization Broyden mixing: rms(total) = 0.30583E-02 rms(broyden)= 0.30513E-02 rms(prec ) = 0.34377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 5.9710 2.8951 2.4363 2.4363 1.1407 1.1407 0.4108 0.4108 0.9571 0.9571 0.9119 0.9119 0.9335 0.7623 0.7623 0.8111 0.6184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.41123874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92833560 PAW double counting = 34735.68156220 -34066.13957993 entropy T*S EENTRO = -0.04262786 eigenvalues EBANDS = -2590.88367417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15120784 eV energy without entropy = -445.10857998 energy(sigma->0) = -445.13699855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.1512367E-03 (-0.3420785E-05) number of electron 325.9999847 magnetization augmentation part 9.2073627 magnetization Broyden mixing: rms(total) = 0.71348E-03 rms(broyden)= 0.66743E-03 rms(prec ) = 0.75130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 6.5567 3.0601 2.4306 2.3490 1.0663 1.0663 1.0437 1.0437 0.4108 0.4108 1.0136 1.0136 0.9340 0.9340 0.7682 0.7682 0.8359 0.6181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.29705366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92530742 PAW double counting = 34734.73082565 -34065.18775013 entropy T*S EENTRO = -0.04311014 eigenvalues EBANDS = -2590.99559326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15135907 eV energy without entropy = -445.10824893 energy(sigma->0) = -445.13698903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.6847782E-04 (-0.7858917E-06) number of electron 325.9999847 magnetization augmentation part 9.2068219 magnetization Broyden mixing: rms(total) = 0.17727E-02 rms(broyden)= 0.17704E-02 rms(prec ) = 0.20216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 6.9018 2.8427 2.3478 2.3478 1.1375 1.1375 1.3917 0.4108 0.4108 0.9993 0.9993 0.9288 0.9288 0.9818 0.9818 0.8656 0.7666 0.7666 0.6172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.26062608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92611362 PAW double counting = 34735.61909420 -34066.07645393 entropy T*S EENTRO = -0.04281398 eigenvalues EBANDS = -2591.03275643 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15142755 eV energy without entropy = -445.10861357 energy(sigma->0) = -445.13715622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2589725E-04 (-0.3926435E-06) number of electron 325.9999847 magnetization augmentation part 9.2071357 magnetization Broyden mixing: rms(total) = 0.60622E-03 rms(broyden)= 0.59781E-03 rms(prec ) = 0.68600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 7.4130 2.9102 2.6095 2.1912 2.1912 1.0436 1.0436 1.1260 1.1260 0.4108 0.4108 0.9657 0.9657 0.9768 0.9768 0.7669 0.7669 0.8784 0.8784 0.6172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.23149338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92597445 PAW double counting = 34734.62089506 -34065.07805453 entropy T*S EENTRO = -0.04305970 eigenvalues EBANDS = -2591.06173039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15145345 eV energy without entropy = -445.10839375 energy(sigma->0) = -445.13710021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.4529971E-04 (-0.4017064E-06) number of electron 325.9999847 magnetization augmentation part 9.2073905 magnetization Broyden mixing: rms(total) = 0.24867E-03 rms(broyden)= 0.23874E-03 rms(prec ) = 0.26988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 7.6213 3.1394 2.4200 2.2219 2.2219 1.0836 1.0836 0.4108 0.4108 1.1103 1.1103 1.0827 1.0827 0.9394 0.9394 0.7720 0.7720 0.8966 0.8364 0.8364 0.6169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.15770594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92464517 PAW double counting = 34734.09812291 -34064.55499275 entropy T*S EENTRO = -0.04317097 eigenvalues EBANDS = -2591.13441223 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15149875 eV energy without entropy = -445.10832778 energy(sigma->0) = -445.13710842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1300176E-04 (-0.1016196E-06) number of electron 325.9999847 magnetization augmentation part 9.2074532 magnetization Broyden mixing: rms(total) = 0.23913E-03 rms(broyden)= 0.23813E-03 rms(prec ) = 0.27063E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 7.6691 2.9879 2.6156 2.6156 1.5276 1.5276 1.1679 1.1679 0.4108 0.4108 1.0315 1.0315 0.9416 0.9416 0.8954 0.8954 0.9639 0.9639 0.7651 0.7651 0.8919 0.6171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.12794174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92405129 PAW double counting = 34733.79848155 -34064.25535412 entropy T*S EENTRO = -0.04318994 eigenvalues EBANDS = -2591.16357384 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15151175 eV energy without entropy = -445.10832181 energy(sigma->0) = -445.13711510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9086725E-05 (-0.1445822E-06) number of electron 325.9999847 magnetization augmentation part 9.2074532 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23617.83414085 -Hartree energ DENC = -38314.10540515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92385178 PAW double counting = 34733.58326445 -34064.04005991 entropy T*S EENTRO = -0.04317557 eigenvalues EBANDS = -2591.18601149 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15152084 eV energy without entropy = -445.10834526 energy(sigma->0) = -445.13712898 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.7222 2 -89.7494 3 -89.7197 4 -89.7279 5 -89.8680 6 -89.8672 7 -89.5912 8 -90.0715 9 -89.6081 10 -90.0645 11 -90.6223 12 -89.6972 13 -89.7361 14 -89.7190 15 -89.8076 16 -89.8491 17 -89.8844 18 -89.7056 19 -90.0583 20 -89.7436 21 -90.0718 22 -89.7208 23 -89.7844 24 -89.7224 25 -89.7194 26 -89.9895 27 -89.8619 28 -89.5712 29 -90.0792 30 -89.6039 31 -90.0665 32 -89.7104 33 -89.7390 34 -89.7062 35 -89.7792 36 -89.8262 37 -90.0218 38 -89.7590 39 -90.0583 40 -89.7554 41 -90.0692 42 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0.000 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 29752.71477-35428.30375 29293.35722 123.41049 30.72479 64.01286 Hartree 34177.90161-29098.03879 33234.14922 50.94250 30.33958 45.75112 E(xc) -1328.24854 -1329.74745 -1327.50477 0.33509 -0.09494 -0.07605 Local -68193.62004 60260.47377-66746.57593 -171.41530 -66.29490 -115.30518 n-local 892.53345 906.66841 909.40901 -0.38399 0.19121 2.60679 augment -22.71224 -20.09190 -24.67696 -0.48300 0.14888 1.16197 Kinetic 4570.65820 4547.87862 4499.43886 -4.28189 4.59707 0.98347 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2161318 -16.6044403 -17.8466829 -1.8760922 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0.482E+02 -.799E+03 -.333E+03 -.611E+02 0.816E+03 0.376E+03 0.129E+02 -.167E+02 -.436E+02 0.897E-04 -.950E-03 0.427E-03 0.189E+03 -.751E+03 -.135E+02 -.220E+03 0.761E+03 0.246E+02 0.311E+02 -.102E+02 -.113E+02 -.102E-02 -.168E-02 -.776E-03 0.262E+02 -.845E+03 -.451E+02 -.279E+02 0.895E+03 0.502E+02 0.172E+01 -.488E+02 -.507E+01 -.106E-03 0.996E-03 -.919E-05 -.220E+03 -.804E+03 0.263E+03 0.238E+03 0.814E+03 -.272E+03 -.187E+02 -.107E+02 0.845E+01 0.664E-03 -.134E-02 -.245E-02 ----------------------------------------------------------------------------------------------- -.803E+02 0.532E+02 0.383E+02 0.199E-12 -.341E-12 0.000E+00 0.803E+02 -.531E+02 -.382E+02 -.927E-03 -.164E-01 -.210E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50664 7.79165 0.67957 -0.000291 0.000029 0.023634 6.51087 9.75631 4.81744 0.004604 0.001048 -0.005191 0.75868 7.78475 2.08797 0.002144 0.002745 -0.015931 0.75832 9.71201 3.44102 0.008118 0.003617 0.010176 6.57476 13.72602 4.74428 -0.034796 -0.141503 -0.127362 0.79236 13.61734 3.32132 0.076014 0.093928 0.133777 6.49599 11.62254 0.71688 0.068653 -0.017365 0.002470 6.47879 5.81833 4.79195 -0.001354 -0.004643 -0.019731 0.76158 11.61501 2.08423 0.035678 0.002501 0.034082 0.72991 5.79944 3.40064 -0.000338 -0.003232 0.019132 2.59469 16.72890 5.63682 -0.134231 0.885155 -0.212504 6.51038 7.79987 6.12141 -0.001897 0.004847 0.021084 6.50903 9.73439 10.17914 -0.000791 -0.026565 -0.022329 0.76084 7.82510 7.52495 0.004182 0.002603 -0.029056 0.76667 9.80961 8.80969 0.005468 0.030354 0.017095 6.51788 13.60325 10.29300 0.052104 0.006519 -0.043294 0.77273 13.74228 8.92112 -0.026686 -0.784617 0.323277 6.52028 11.75730 6.07702 0.009176 -0.025501 0.051092 6.47902 5.79949 10.21543 -0.002018 -0.002959 -0.017218 0.76752 11.79374 7.49163 0.005052 0.155889 0.060316 0.73261 5.82698 8.83109 0.000226 -0.011896 0.024256 2.67525 7.79127 0.68062 0.001489 0.007484 0.020384 2.67964 9.74944 4.80729 -0.008620 0.092897 0.005438 4.59146 7.79597 2.08788 -0.002007 -0.012383 -0.020138 4.59983 9.71980 3.44657 -0.008093 -0.005401 0.005063 2.71225 13.72356 4.71174 0.070300 -0.096153 -0.145747 4.64955 13.67508 3.36314 -0.024088 0.002851 0.064182 2.70311 11.62204 0.73589 -0.031249 -0.038628 0.009476 2.64561 5.81168 4.79011 0.001900 0.000470 -0.026520 4.61112 11.65251 2.13627 -0.005186 -0.028039 -0.040264 4.56263 5.80903 3.40190 0.002050 -0.004857 0.017234 2.67294 7.79406 6.11952 0.003980 0.036461 0.024368 2.68570 9.73753 10.18563 0.002270 -0.006294 -0.021697 4.59127 7.81035 7.51623 0.000525 -0.004034 -0.016046 4.59711 9.78775 8.80091 -0.006516 -0.012638 0.039263 2.68862 13.59744 10.31346 -0.070377 -0.025184 -0.013568 4.59364 13.67006 8.92512 -0.017821 0.287645 -0.145330 2.68840 11.75075 6.08787 -0.009828 0.194170 0.002703 2.64814 5.79932 10.21679 0.003113 -0.005075 -0.018213 4.60699 11.76933 7.49660 -0.024267 -0.037647 -0.046307 4.56313 5.81774 8.82920 -0.001311 -0.003321 0.021692 4.59866 16.72181 8.06730 -0.216192 -0.235169 0.033764 2.75731 15.11966 5.58027 0.150380 -1.037819 0.065422 0.86059 14.93205 2.27656 -0.012719 -0.017733 -0.016676 2.56315 4.50839 5.85900 -0.005819 0.010696 -0.004440 0.64486 4.48890 2.34048 -0.004130 0.000978 0.006417 2.78727 14.92028 0.50328 0.044107 -0.008737 0.001215 0.94558 15.26082 8.41973 0.103053 0.850244 -0.564088 2.56209 4.49324 0.44499 -0.004744 0.004437 -0.007413 0.64767 4.54321 7.73905 -0.006129 0.004153 0.007036 6.60650 15.00319 5.78764 0.262636 0.251170 0.071794 4.70716 14.97036 2.29736 0.061386 -0.013825 -0.020662 6.39292 4.51728 5.86320 -0.007130 -0.001933 -0.006353 4.47964 4.49990 2.33987 -0.006776 0.000994 0.004574 6.60387 14.93678 0.47405 0.045949 -0.001672 -0.030395 4.56777 15.08654 8.06308 0.076288 -0.221880 0.182902 6.39440 4.49353 0.44361 -0.003720 0.005133 -0.008502 4.47792 4.52934 7.74310 -0.005058 -0.002989 0.003399 0.09736 15.03830 1.62518 -0.020789 -0.008050 -0.006691 7.15277 4.43609 6.51569 0.009428 -0.003043 0.007369 1.40342 4.40073 1.68894 0.008229 -0.003169 -0.008873 2.01768 15.03733 1.14764 -0.008387 0.023451 0.020164 0.57643 15.81705 7.69624 0.086578 -0.220173 0.230019 7.15266 4.40443 1.09564 0.006737 -0.003737 0.005176 1.41005 4.45035 7.09102 0.008254 -0.003656 -0.008696 7.26279 15.73744 5.70638 -0.257528 -0.101722 -0.081855 3.94257 15.05620 1.64102 -0.038063 0.009218 0.027561 3.32195 4.42404 6.51185 0.012171 -0.000065 0.007331 5.23771 4.41005 1.68786 0.007648 -0.000903 -0.006928 5.85001 15.04402 1.13311 -0.103737 0.051312 0.076359 3.32077 4.40669 1.09672 0.006397 -0.003119 0.006496 5.23895 4.44311 7.09242 0.010043 -0.006509 -0.009362 3.36570 19.01752 7.06755 -0.034971 -0.325393 0.078476 3.44647 17.36833 6.98247 -0.099952 0.348268 0.267388 6.09257 17.19603 7.80373 0.008663 0.063697 -0.080319 2.22930 17.15073 4.13109 -0.029416 0.298923 0.056327 4.19175 17.23206 9.51885 0.026103 0.005403 0.154431 1.01047 16.89739 6.23126 0.516247 -0.150915 -0.217110 3.33125 19.97122 7.16636 -0.032924 0.642758 0.040064 4.38419 17.53308 5.29184 -0.497396 -0.711901 -0.219071 ----------------------------------------------------------------------------------- total drift: 0.069254 -0.001310 0.094558 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.1515208356 eV energy without entropy= -445.1083452628 energy(sigma->0) = -445.13712898 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.705 0.924 0.166 1.795 6 0.710 0.924 0.152 1.785 7 0.726 0.941 0.060 1.727 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.605 0.906 0.464 1.975 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.705 15 0.724 0.918 0.060 1.702 16 0.713 0.925 0.152 1.790 17 0.705 0.924 0.186 1.816 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.910 0.054 1.691 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.703 0.912 0.168 1.783 27 0.711 0.920 0.152 1.783 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.726 0.937 0.059 1.722 31 0.706 0.916 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.712 0.925 0.153 1.790 37 0.705 0.911 0.163 1.779 38 0.725 0.913 0.055 1.693 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.699 41 0.706 0.915 0.149 1.770 42 0.627 0.958 0.493 2.078 43 1.236 2.984 0.005 4.225 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.239 2.966 0.009 4.214 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.245 2.940 0.010 4.195 52 1.247 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.237 2.967 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.142 0.006 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.138 0.008 0.001 0.146 74 1.024 2.041 0.008 3.073 75 1.474 3.751 0.006 5.231 76 1.474 3.751 0.006 5.231 77 1.475 3.749 0.006 5.229 78 1.471 3.743 0.004 5.218 79 1.471 3.753 0.007 5.231 80 1.493 3.628 0.003 5.124 -------------------------------------------------- tot 61.82 110.36 5.02 177.20 total amount of memory used by VASP MPI-rank0 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 784.085 User time (sec): 782.373 System time (sec): 1.712 Elapsed time (sec): 784.144 Maximum memory used (kb): 1591784. Average memory used (kb): N/A Minor page faults: 170531 Major page faults: 0 Voluntary context switches: 8165